7-methoxy-1-methyl-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 651357
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)Nc2cc3c(NC(=O)C3)cc2)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C20H21N3O3/c1-12-17-11-16(26-2)5-3-13(17)7-8-23(12)20(25)21-15-4-6-18-14(9-15)10-19(24)22-18/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: OYFABGUQFFFXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1-methyl-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-methoxy-1-methyl-N-(2-oxo-1,3-dihydroindol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-methoxy-1-methyl-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.958875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4468324
• LogD (pH = 7.4): 2.4468315
• Log P: 2.4468324
• 摩尔折射率: 101.7222 cm^3
• 极化性: 37.39598 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2